formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide

C21H30N2O4S — CID 155939266

IUPACformic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide
SMILESCC(C)=CCN1C[C@@H]2[C@H](CNC(=O)Cc3ccsc3)[C@H]3CC[C@]2(C1)O3.O=CO
InChIInChI=1S/C20H28N2O2S.CH2O2/c1-14(2)4-7-22-11-17-16(18-3-6-20(17,13-22)24-18)10-21-19(23)9-15-5-8-25-12-15;2-1-3/h4-5,8,12,16-18H,3,6-7,9-11,13H2,1-2H3,(H,21,23);1H,(H,2,3)/t16-,17+,18+,20+;/m0./s1
InChIKeyOHKCUXCSQUISTE-DUPLWUEISA-N
MW406.55 g/mol
LogP2.55
Rot. Bonds6

About formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide

formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide (PubChem CID 155939266) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound Nameformic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide
PubChem CID155939266
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Nameformic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide
SMILESCC(C)=CCN1C[C@@H]2[C@H](CNC(=O)Cc3ccsc3)[C@H]3CC[C@]2(C1)O3.O=CO
InChIInChI=1S/C20H28N2O2S.CH2O2/c1-14(2)4-7-22-11-17-16(18-3-6-20(17,13-22)24-18)10-21-19(23)9-15-5-8-25-12-15;2-1-3/h4-5,8,12,16-18H,3,6-7,9-11,13H2,1-2H3,(H,21,23);1H,(H,2,3)/t16-,17+,18+,20+;/m0./s1
InChIKeyOHKCUXCSQUISTE-DUPLWUEISA-N
XLogP2.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide with MolForge

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Related Compounds

formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide
CID 155939331
4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 154818591
N-[[(1S,5S,6R,7R)-3-(4-methylpent-3-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide
CID 155505351
N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 154823691
5-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazine-2-carboxamide
CID 155492884
4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 155508806
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
CID 155939415
N-[[(1S,5S,6R,7R)-3-[(3-hydroxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
CID 155497174
3-acetamido-N-[[(1S,5S,6R,7R)-3-(4-methylpent-3-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 154816301
N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
CID 155507898
N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
CID 154820949
formic acid;2-methoxy-N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 155940902

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide?
The IUPAC name of formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide (CID 155939266) is formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide is CC(C)=CCN1C[C@@H]2[C@H](CNC(=O)Cc3ccsc3)[C@H]3CC[C@]2(C1)O3.O=CO.
What is the InChIKey of formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide?
The InChIKey is OHKCUXCSQUISTE-DUPLWUEISA-N. The full InChI is InChI=1S/C20H28N2O2S.CH2O2/c1-14(2)4-7-22-11-17-16(18-3-6-20(17,13-22)24-18)10-21-19(23)9-15-5-8-25-12-15;2-1-3/h4-5,8,12,16-18H,3,6-7,9-11,13H2,1-2H3,(H,21,23);1H,(H,2,3)/t16-,17+,18+,20+;/m0./s1.
What are the key properties of formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide?
formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide has a molecular weight of 406.55 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 155939266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).